3,5-bis(prop-2-ynyl)thiane

C11H14S — CID 152679151

IUPAC3,5-bis(prop-2-ynyl)thiane
SMILESC#CCC1CSCC(CC#C)C1
InChIInChI=1S/C11H14S/c1-3-5-10-7-11(6-4-2)9-12-8-10/h1-2,10-11H,5-9H2
InChIKeyZNDWCPBOZPZWDV-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.40
Rot. Bonds2

About 3,5-bis(prop-2-ynyl)thiane

3,5-bis(prop-2-ynyl)thiane (PubChem CID 152679151) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 3,5-bis(prop-2-ynyl)thiane.

Molecular Properties

Compound Name3,5-bis(prop-2-ynyl)thiane
PubChem CID152679151
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name3,5-bis(prop-2-ynyl)thiane
SMILESC#CCC1CSCC(CC#C)C1
InChIInChI=1S/C11H14S/c1-3-5-10-7-11(6-4-2)9-12-8-10/h1-2,10-11H,5-9H2
InChIKeyZNDWCPBOZPZWDV-UHFFFAOYSA-N
XLogP2.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-prop-2-ynyl-8-oxabicyclo[3.2.1]octane
CID 171937077
N-prop-2-ynylthietan-3-amine;hydrochloride
CID 122164045
3-ethylthietane;yttrium
CID 148944500
(2S)-4-prop-2-ynylpyrrolidine-2-carboxylic acid
CID 88710869
(2R)-4-prop-2-ynylpyrrolidine-2-carboxylic acid
CID 118274051
4-prop-2-ynylazepane
CID 83261379
thiane-3,5-diamine
CID 156770129
N-(4-prop-2-ynylcyclohexyl)formamide
CID 163412499
N-methoxy-4-prop-2-ynylcyclohexan-1-amine
CID 146667366
trans-(1R,2R)-2-methoxy-1-propan-2-yloxy-4-prop-2-ynylcyclohexane
CID 166818984
3-(2-tritioethyl)thietane
CID 58271562
methanidyl(thietan-3-ylmethyl)azanium
CID 155624976

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(prop-2-ynyl)thiane?
The IUPAC name of 3,5-bis(prop-2-ynyl)thiane (CID 152679151) is 3,5-bis(prop-2-ynyl)thiane.
What is the SMILES notation for 3,5-bis(prop-2-ynyl)thiane?
The canonical SMILES for 3,5-bis(prop-2-ynyl)thiane is C#CCC1CSCC(CC#C)C1.
What is the InChIKey of 3,5-bis(prop-2-ynyl)thiane?
The InChIKey is ZNDWCPBOZPZWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-3-5-10-7-11(6-4-2)9-12-8-10/h1-2,10-11H,5-9H2.
What are the key properties of 3,5-bis(prop-2-ynyl)thiane?
3,5-bis(prop-2-ynyl)thiane has a molecular weight of 178.30 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(prop-2-ynyl)thiane is sourced from PubChem (CID 152679151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).